logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03620175

 MMsINC code: MMs03023986
Type: Ionized
Formula: C19H21F3N3O+
SMILES:   FC(F)(F)c1cc(-n2nc(OCCC[NH+](C)C)c3c2cccc3)ccc1
InChI:   InChI=1/C19H20F3N3O/c1-24(2)11-6-12-26-18-16-9-3-4-10-17(16)25(23-18)15-8-5-7-14(13-15)19(20,21)22/h3-5,7-10,13H,6,11-12H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=73.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.391 g/mol  logS: -4.87893  SlogP: 3.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336139  Sterimol/B1: 2.42654  Sterimol/B2: 4.27208  Sterimol/B3: 4.87114
  Sterimol/B4: 8.81018  Sterimol/L: 16.7278 
 
 Surface and Volume Properties
  Accessible surface: 641.895  Positive charged surface: 385.133  Negative charged surface: 251.187  Volume: 338.375
  Hydrophobic surface: 464.874  Hydrophilic surface: 177.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03023985
PUBCHEM-ZINC03620175